[3-(trifluoromethyl)phenyl]boronic acid (CED0029259)

Record Information

Version

1.0

Creation Date

2026-08-24 03:39:27 UTC

Update Date

2026-08-24 03:39:27 UTC

SynCED ID

CED0029259

Secondary Accession Numbers

CHEM243356

Identification

Common Name

[3-(trifluoromethyl)phenyl]boronic acid

Class

Small Molecule

Description

[3-(trifluoromethyl)phenyl]boronic acid belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C7H6BF3O2 and an average molecular weight of 189.93 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₆BF₃O₂

Average Molecular Mass

189.930 g/mol

Monoisotopic Mass

190.041 g/mol

CAS Registry Number

1423-26-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H

InChI Key

WOAORAPRPVIATR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
949.0 Log mg/kg [530:1700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.556 Statistical Significance 1.10e-04 Supporting Reference Compounds 35 E-value 0.856341
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.457 Statistical Significance 0.0101 Supporting Reference Compounds 472 E-value 78.472
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.377 Applicability Domain 0.556 Statistical Significance 0.0023 Supporting Reference Compounds 102 E-value 17.5939
Click to view 3D structure	Telomerase reverse transcriptase	Q673L6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.35 Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.423 Statistical Significance 0.0183 Supporting Reference Compounds 407 E-value 142.62
Click to view 3D structure	Subtilisin Carlsberg	P00780	Bacillus licheniformis	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.412 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.387 Statistical Significance 0.0059 Supporting Reference Compounds 68 E-value 46.3203
Click to view 3D structure	Heme ligase	Q8IL04	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.292 Low confidence Statistical Significance 5.50e-04 Supporting Reference Compounds 1 E-value 4.28171
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.318 Statistical Significance 0.1397 Supporting Reference Compounds 967 E-value 1087.71
Click to view 3D structure	Cyclin-dependent kinase 8	P49336	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.306 Statistical Significance 0.0819 Supporting Reference Compounds 367 E-value 637.429
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.288 Low confidence Statistical Significance 0.2115 Supporting Reference Compounds 1301 E-value 1646.43
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.423 Statistical Significance 0.0027 Supporting Reference Compounds 40 E-value 21.175
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.28 Low confidence Statistical Significance 0.2081 Supporting Reference Compounds 1130 E-value 1620.12
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.28 Low confidence Statistical Significance 0.1849 Supporting Reference Compounds 1010 E-value 1439.51
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.28 Low confidence Statistical Significance 0.2446 Supporting Reference Compounds 1660 E-value 1904.04
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.286 Low confidence Statistical Significance 0.1591 Supporting Reference Compounds 714 E-value 1238.35
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.28 Low confidence Statistical Significance 0.1516 Supporting Reference Compounds 668 E-value 1179.96
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.28 Low confidence Statistical Significance 0.1789 Supporting Reference Compounds 905 E-value 1393.11
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.28 Low confidence Statistical Significance 0.187 Supporting Reference Compounds 927 E-value 1455.86
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.368 Statistical Significance 0.1273 Supporting Reference Compounds 823 E-value 991.41
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.326 Statistical Significance 0.1835 Supporting Reference Compounds 906 E-value 1428.53
Click to view 3D structure	G protein-coupled receptor kinase 5	P34947	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.306 Statistical Significance 0.0676 Supporting Reference Compounds 243 E-value 526.105
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.28 Low confidence Statistical Significance 0.206 Supporting Reference Compounds 1158 E-value 1603.46
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.28 Low confidence Statistical Significance 0.1838 Supporting Reference Compounds 798 E-value 1431.02
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.28 Low confidence Statistical Significance 0.2145 Supporting Reference Compounds 961 E-value 1670.18